CID 2775783

4-nitro-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H3F3N2O2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)C#N
InChI
InChI=1S/C8H3F3N2O2/c9-8(10,11)7-3-6(13(14)15)2-1-5(7)4-12/h1-3H
InChIKey
AGKQJEFSEQHGTA-UHFFFAOYSA-N
Compound name
4-nitro-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

216.01466 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02194 141.0
[M+Na]+ 239.00388 151.4
[M-H]- 215.00738 141.0
[M+NH4]+ 234.04848 157.0
[M+K]+ 254.97782 145.2
[M+H-H2O]+ 199.01192 131.1
[M+HCOO]- 261.01286 158.9
[M+CH3COO]- 275.02851 193.3
[M+Na-2H]- 236.98933 147.4
[M]+ 216.01411 131.3
[M]- 216.01521 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe